Information card for entry 7001133

Structure parameters

• Formula: C17 H5 F12 Mn N4 O4 S2
• Calculated formula: C17 H5 F12 Mn N4 O4 S2
• Title of publication: Manipulating the crystal packing of pyDTDA radical ligand coordination complexes with Mn(ii) and Ni(ii)
• Authors of publication: Hearns, Nigel G. R.; Clérac, Rodolphe; Jennings, Michael; Preuss, Kathryn E.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 17
• Pages of publication: 3193 - 3203
• a: 8.4705 ± 0.0012 Å
• b: 9.8813 ± 0.0018 Å
• c: 14.402 ± 0.003 Å
• α: 98.067 ± 0.007°
• β: 97.411 ± 0.01°
• γ: 100.982 ± 0.01°
• Cell volume: 1156.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No